Phosphamidon_Z_CONF14_octanol

Title:	Phosphamidon_Z_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395957
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_Z_CONF14_octanol
Cl	-0.208866	-1.139997	1.668961
P	2.283455	-0.086695	-0.471509
O	1.460187	0.946012	0.468635
O	-2.769183	1.048009	1.756011
O	3.402911	0.820733	-1.127364
O	3.033374	-0.954456	0.620569
O	1.472489	-0.791958	-1.477823
N	-2.912856	-0.123422	-0.176950
C	-4.367224	-0.029559	-0.202617
C	-2.283943	-0.882692	-1.250435
C	-2.242458	0.437310	0.835614
C	-5.036401	-1.134565	0.596006
C	-2.053727	-0.066257	-2.507898
C	-0.750649	0.270658	0.825415
C	0.110515	1.149764	0.325171
C	-0.249326	2.416233	-0.363028
C	4.297300	1.643264	-0.369746
C	3.042629	-2.387418	0.604835
H	-4.673774	0.948521	0.166360
H	-4.680244	-0.079056	-1.246054
H	-1.343105	-1.308359	-0.908389
H	-2.932476	-1.733077	-1.468671
H	-4.753949	-2.121232	0.225775
H	-4.775548	-1.078997	1.652886
H	-6.120685	-1.048332	0.515796
H	-1.350856	0.747584	-2.333545
H	-1.639936	-0.701597	-3.291453
H	-2.982357	0.363653	-2.886105
H	0.161081	2.430851	-1.374565
H	-1.324451	2.564020	-0.429717
H	0.173689	3.267404	0.174522
H	4.899997	1.048983	0.317397
H	3.755900	2.408416	0.187132
H	4.955659	2.129546	-1.085218
H	2.146131	-2.800847	0.145533
H	3.095978	-2.718842	1.639396
H	3.919482	-2.744368	0.065819

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.730620
P2	O3	1.621149
P2	O5	1.583273
P2	O7	1.472321
P2	O6	1.583674
O3	C15	1.372484
O4	C11	1.223733
O5	C17	1.431948
O6	C18	1.433078
N8	C10	1.457530
N8	C9	1.457620
N8	C11	1.337587
C9	H20	1.090501
C9	H19	1.089384
C9	C12	1.518761
C10	H22	1.091502
C10	H21	1.087825
C10	C13	1.516832
C11	C14	1.501123
C12	H24	1.090013
C12	H25	1.090661
C12	H23	1.091037
C13	H26	1.089387
C13	H28	1.090971
C13	H27	1.090339
C14	C15	1.328411
C15	C16	1.485613
C16	H31	1.091968
C16	H29	1.091721
C16	H30	1.087282
C17	H34	1.087109
C17	H33	1.090268
C17	H32	1.090220
C18	H35	1.088848
C18	H36	1.087660
C18	H37	1.089414

Solvation input


CPCM Dielectric	-0.03489703Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17739533	Eh
Nuclear Repulsion	1847.18702797	Eh
Electronic Energy	-3472.36442330	Eh
One Electron Energy	-5907.82720627	Eh
Two Electron Energy	2435.46278297	Eh
Potential Energy	-3245.29050569	Eh
Kinetic Energy	1620.11311036	Eh
Virial Ratio	2.00312588
Dispersion correction	-0.019982170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.31669	15.28967	0.97298
y	1.80629	-1.91921	-0.11292
z	-12.06680	10.94234	-1.12446
μ [Debye]			3.79048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17739533	Eh
Final Single Point Energy	-1625.1973775
CPCM Dielectric	-0.03489703	Eh
Nuclear Repulsion	1847.18702797	Eh
Dispersion correction	-0.019982170	Eh

Report data

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